Molecule

ID:36053

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₂
Molecular Mass
263.6797
Exact Mass
263.04615426
Charge
0
InChI
InChI=1S/C12H10ClN3O2/c1-17-8-3-6-7(4-9(8)18-2)16-11-10(6)14-5-15-12(11)13/h3-5,16H,1-2H3
InChIKey
ZYTJYVLZFZPVOG-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)[nH]c1c2ncnc1Cl
Isomeric Smiles
c1(c(cc2[nH]c3c(c2c1)ncnc3Cl)OC)OC
Calculated Properties
JChem
Acid pKa
10.685622
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0620985
LogD (pH = 7.4)
2.0619075
Log P
2.062105
Molar Refractivity
68.557
Polarizability
28.231106
Polar Surface Area
60.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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